4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride

C24H32ClNO3 — CID 44523006

IUPAC4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride
SMILESCCCCCCC(C)c1cc(O)c2c(c1)OC(=O)CC2(CC)c1ccccn1.Cl
InChIInChI=1S/C24H31NO3.ClH/c1-4-6-7-8-11-17(3)18-14-19(26)23-20(15-18)28-22(27)16-24(23,5-2)21-12-9-10-13-25-21;/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3;1H
InChIKeyVJSTWVBQKPEAAO-UHFFFAOYSA-N
MW417.98 g/mol
LogP6.29
Rot. Bonds8

About 4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride

4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride (PubChem CID 44523006) has the molecular formula C24H32ClNO3 and a molecular weight of 417.98 g/mol. Its IUPAC name is 4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride.

Molecular Properties

Compound Name4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride
PubChem CID44523006
Molecular FormulaC24H32ClNO3
Molecular Weight417.98 g/mol
Exact Mass417.21
IUPAC Name4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride
SMILESCCCCCCC(C)c1cc(O)c2c(c1)OC(=O)CC2(CC)c1ccccn1.Cl
InChIInChI=1S/C24H31NO3.ClH/c1-4-6-7-8-11-17(3)18-14-19(26)23-20(15-18)28-22(27)16-24(23,5-2)21-12-9-10-13-25-21;/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3;1H
InChIKeyVJSTWVBQKPEAAO-UHFFFAOYSA-N
XLogP6.29
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.98
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride?
The IUPAC name of 4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride (CID 44523006) is 4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride.
What is the SMILES notation for 4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride?
The canonical SMILES for 4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride is CCCCCCC(C)c1cc(O)c2c(c1)OC(=O)CC2(CC)c1ccccn1.Cl.
What is the InChIKey of 4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride?
The InChIKey is VJSTWVBQKPEAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3.ClH/c1-4-6-7-8-11-17(3)18-14-19(26)23-20(15-18)28-22(27)16-24(23,5-2)21-12-9-10-13-25-21;/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3;1H.
What are the key properties of 4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride?
4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride has a molecular weight of 417.98 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-hydroxy-7-octan-2-yl-4-pyridin-2-yl-3H-chromen-2-one;hydrochloride is sourced from PubChem (CID 44523006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).